6-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 705427
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(n(nc1C1COCC1)CC)c1cc2N(C(=O)COc2cc1)C
• Canonical SMILES: CCn1nc(nc1c1ccc2c(c1)N(C)C(=O)CO2)C1COCC1
• InChI: InChI=1S/C17H20N4O3/c1-3-21-17(18-16(19-21)12-6-7-23-9-12)11-4-5-14-13(8-11)20(2)15(22)10-24-14/h4-5,8,12H,3,6-7,9-10H2,1-2H3
• InChIKey: HYZYXBBXKCYJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3068676
• LogD (pH = 7.4): 1.3069139
• Log P: 1.3069144
• 摩尔折射率: 110.4888 cm^3
• 极化性: 34.06284 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3